N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 736787
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(C(=O)N(Cc2c(F)cccc2)CCOC)cn(nc1)C(C)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1)C(C)C)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN3O2/c1-13(2)21-12-15(10-19-21)17(22)20(8-9-23-3)11-14-6-4-5-7-16(14)18/h4-7,10,12-13H,8-9,11H2,1-3H3
• InChIKey: QABAMTGDGLEPFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-1-isopropyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
• 别名: N-(2-fluorobenzyl)-1-isopropyl-N-(2-methoxyethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2926688
• LogD (pH = 7.4): 2.2926807
• Log P: 2.2926807
• 摩尔折射率: 98.8731 cm^3
• 极化性: 32.75735 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.84
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7